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MMsINC code: MMs02370526

Type: Ionized
Formula: C₁₃H₁₂FN₂O₃-

SMILES:

FCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C13H13FN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4806 kcal/mol

Physical Properties
Molecular Weight: 263.248 g/mol	logS: -2.46236	SlogP: -0.08543	Reactive groups: 1

Topological Properties
Globularity: 0.264862	Sterimol/B1: 2.2047	Sterimol/B2: 3.87601	Sterimol/B3: 5.51842
Sterimol/B4: 5.5356	Sterimol/L: 12.2502

Surface and Volume Properties
Accessible surface: 444.269	Positive charged surface: 238.738	Negative charged surface: 202.217	Volume: 235.25
Hydrophobic surface: 234.541	Hydrophilic surface: 209.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02370525
NCID-ZINC01768374